3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride

C25H29ClN4O2 — CID 158461626

IUPAC3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride
SMILESCl.[C-]#[N+]C1(c2ccccc2)CCN(CCCN2C(=O)NC(C)(c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H28N4O2.ClH/c1-24(20-10-5-3-6-11-20)22(30)29(23(31)27-24)17-9-16-28-18-14-25(26-2,15-19-28)21-12-7-4-8-13-21;/h3-8,10-13H,9,14-19H2,1H3,(H,27,31);1H
InChIKeyJVRAKARFGQLQNZ-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.18
Rot. Bonds6

About 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride

3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride (PubChem CID 158461626) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride
PubChem CID158461626
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride
SMILESCl.[C-]#[N+]C1(c2ccccc2)CCN(CCCN2C(=O)NC(C)(c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H28N4O2.ClH/c1-24(20-10-5-3-6-11-20)22(30)29(23(31)27-24)17-9-16-28-18-14-25(26-2,15-19-28)21-12-7-4-8-13-21;/h3-8,10-13H,9,14-19H2,1H3,(H,27,31);1H
InChIKeyJVRAKARFGQLQNZ-UHFFFAOYSA-N
XLogP4.18
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5,5-diphenylimidazolidine-2,4-dione
CID 22960997
3-[3-[4-isocyano-4-(2-methylphenyl)piperidin-1-yl]propyl]-5-(4-methylphenyl)-5-propan-2-ylimidazolidine-2,4-dione
CID 22960992
1-[3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)propyl]-4-phenylpiperidine-4-carbonitrile
CID 10299367
3-[3-(4-isocyano-4-phenylpiperidin-1-yl)-2-methylpropyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
CID 22960995
1-benzyl-4-isocyano-4-phenylpiperidine
CID 20812471
5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylimidazolidine-2,4-dione
CID 3874337
2-[4-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]butyl]isoindole-1,3-dione
CID 18266875
5-phenyl-3-[3-(4-phenylpiperidin-1-yl)propyl]-5-pyridin-4-ylimidazolidine-2,4-dione
CID 21395250
5-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 59370424
5-(4-bromophenyl)-5-phenyl-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione;hydrochloride
CID 3043731
2-[3-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propyl]isoindole-1,3-dione
CID 43028357
5-methyl-3-(2-phenylethyl)-5-pyridin-4-ylimidazolidine-2,4-dione
CID 110226505

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride (CID 158461626) is 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride is Cl.[C-]#[N+]C1(c2ccccc2)CCN(CCCN2C(=O)NC(C)(c3ccccc3)C2=O)CC1.
What is the InChIKey of 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride?
The InChIKey is JVRAKARFGQLQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.ClH/c1-24(20-10-5-3-6-11-20)22(30)29(23(31)27-24)17-9-16-28-18-14-25(26-2,15-19-28)21-12-7-4-8-13-21;/h3-8,10-13H,9,14-19H2,1H3,(H,27,31);1H.
What are the key properties of 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride?
3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride has a molecular weight of 452.99 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-isocyano-4-phenylpiperidin-1-yl)propyl]-5-methyl-5-phenylimidazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 158461626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).